3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-5.6692 2.4634 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -1.0736 0.4003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0221 -1.6425 -0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3743 -1.7772 -0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8029 0.6211 1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3601 -1.1530 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.0731 0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4675 0.1030 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -3.1476 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 0.4518 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8582 -3.2094 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 1.0211 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4816 0.5248 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 -2.1098 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -1.6040 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 2.1633 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 -1.7647 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0477 -1.4585 1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 -1.2088 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 2.0746 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3171 2.7084 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 0.2590 2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.1916 -2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.0470 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 -0.3347 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -2.5764 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 0.5021 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 1.9012 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 2.4765 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3512 3.9074 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2663 1.8110 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 -1.3239 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 0.1237 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -3.7091 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0278 -3.6170 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3455 0.7725 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 0.9480 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -3.9403 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 -3.5454 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 1.9344 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 1.3259 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -2.4115 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 -3.0297 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 -2.1134 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 -1.9460 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 2.6869 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 2.4497 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -2.2477 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.2018 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 -2.5303 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -0.9355 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9195 -1.4865 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -1.6933 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 -0.1295 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 2.4979 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4568 3.7933 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 2.5556 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 0.4744 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 -0.7986 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 0.8393 3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 0.6848 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 -0.8786 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 0.5258 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2792 0.4790 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5937 0.0588 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8201 -1.1078 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 -0.4268 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 0.1944 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 -2.2659 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -2.4710 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5050 -3.6451 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7239 3.4341 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 0.5971 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 -0.0095 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 2.5042 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 4.3672 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1875 3.9638 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 4.5074 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1558 1.8820 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1086 0.7508 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 2.3069 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22?,25?,26?,28?,29-,30+/m1/s1
4.3 InChlKey
CAHGCLMLTWQZNJ-KRFWOLAUSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
